Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material
Small conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. However, industrial development of SCM-based OPV devices requires improving their performa...
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2015/708048 |
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| author | Ram S. Bhatta Mesfin Tsige |
| author_facet | Ram S. Bhatta Mesfin Tsige |
| author_sort | Ram S. Bhatta |
| collection | DOAJ |
| description | Small conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. However, industrial development of SCM-based OPV devices requires improving their performance, which in turn relies on the fundamental understanding of structural dependence of electronic properties of SCMs. Herein, we report the structural and electronic properties of the BCNDTS molecule as a model system for acceptor-acceptor-donor-acceptor-acceptor (A-A-D-A-A) type SCMs, using density functional theory (DFT) and time-dependent DFT methods. Systematic calculations of two-dimensional potential energy surfaces, molecular electrostatic potential surfaces, ground state frontier molecular orbital energies, and the vertical excitation energies are performed. We found that the lowest energy conformation of the BCNDTS molecule is planar. The planar conformation favors the lowest ground state and the excited state energies as well as the strongest oscillator strength. The present results suggest that SCMs containing central dithienosilole cores connected with 2,1,3-benzothiadiazole groups have potential to be an efficient electron donor for OPV devices. |
| format | Article |
| id | doaj-art-4f88425dff724747ac774ce84f169754 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-4f88425dff724747ac774ce84f1697542025-02-03T06:11:07ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2015-01-01201510.1155/2015/708048708048Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell MaterialRam S. Bhatta0Mesfin Tsige1Department of Polymer Science, The University of Akron, Akron, OH 44325, USADepartment of Polymer Science, The University of Akron, Akron, OH 44325, USASmall conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. However, industrial development of SCM-based OPV devices requires improving their performance, which in turn relies on the fundamental understanding of structural dependence of electronic properties of SCMs. Herein, we report the structural and electronic properties of the BCNDTS molecule as a model system for acceptor-acceptor-donor-acceptor-acceptor (A-A-D-A-A) type SCMs, using density functional theory (DFT) and time-dependent DFT methods. Systematic calculations of two-dimensional potential energy surfaces, molecular electrostatic potential surfaces, ground state frontier molecular orbital energies, and the vertical excitation energies are performed. We found that the lowest energy conformation of the BCNDTS molecule is planar. The planar conformation favors the lowest ground state and the excited state energies as well as the strongest oscillator strength. The present results suggest that SCMs containing central dithienosilole cores connected with 2,1,3-benzothiadiazole groups have potential to be an efficient electron donor for OPV devices.http://dx.doi.org/10.1155/2015/708048 |
| spellingShingle | Ram S. Bhatta Mesfin Tsige Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material International Journal of Photoenergy |
| title | Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material |
| title_full | Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material |
| title_fullStr | Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material |
| title_full_unstemmed | Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material |
| title_short | Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material |
| title_sort | structural dependence of electronic properties in a a d a a type organic solar cell material |
| url | http://dx.doi.org/10.1155/2015/708048 |
| work_keys_str_mv | AT ramsbhatta structuraldependenceofelectronicpropertiesinaadaatypeorganicsolarcellmaterial AT mesfintsige structuraldependenceofelectronicpropertiesinaadaatypeorganicsolarcellmaterial |